REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ryp_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QGHIGAYLIV DATA SEQUENCE AGVDPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLRNY LTPNVREEKQ DATA SEQUENCE KSYKFPRGTT AVLKESIVNI CD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.874 68.868 0.011 0.000 0.612 2 T N 3.109 117.658 114.554 -0.007 0.000 2.890 2 T HA 0.726 5.076 4.350 -0.000 0.000 0.295 2 T C -0.443 174.264 174.700 0.012 0.000 0.993 2 T CA -0.686 61.412 62.100 -0.003 0.000 0.979 2 T CB 0.382 69.240 68.868 -0.017 0.000 0.967 2 T HN 0.703 nan 8.240 nan 0.000 0.441 3 I N 0.850 121.435 120.570 0.025 0.000 2.647 3 I HA 0.941 5.111 4.170 -0.000 0.000 0.295 3 I C -0.616 175.529 176.117 0.046 0.000 1.078 3 I CA -1.451 59.873 61.300 0.040 0.000 1.048 3 I CB 2.096 40.129 38.000 0.054 0.000 1.239 3 I HN 0.463 nan 8.210 nan 0.000 0.421 4 V N 1.392 121.339 119.914 0.056 0.000 3.130 4 V HA 1.057 5.176 4.120 -0.000 0.000 0.310 4 V C -0.269 175.871 176.094 0.077 0.000 1.158 4 V CA -0.371 61.971 62.300 0.069 0.000 1.029 4 V CB 1.551 33.424 31.823 0.084 0.000 1.057 4 V HN 1.145 nan 8.190 nan 0.000 0.436 5 G N 0.614 109.466 108.800 0.086 0.000 2.719 5 G HA2 0.656 4.616 3.960 -0.000 0.000 0.298 5 G HA3 0.656 4.616 3.960 -0.000 0.000 0.298 5 G C -1.656 173.324 174.900 0.134 0.000 1.433 5 G CA -0.628 44.526 45.100 0.090 0.000 1.034 5 G HN 1.140 nan 8.290 nan 0.000 0.517 6 V N 2.075 122.098 119.914 0.182 0.000 2.577 6 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 6 V C -0.036 176.254 176.094 0.327 0.000 1.042 6 V CA -1.039 61.438 62.300 0.296 0.000 0.872 6 V CB 1.939 33.956 31.823 0.324 0.000 0.998 6 V HN 0.716 nan 8.190 nan 0.000 0.423 7 K N 4.051 124.683 120.400 0.386 0.000 2.234 7 K HA 0.607 4.927 4.320 -0.000 0.000 0.282 7 K C -0.804 176.058 176.600 0.437 0.000 1.039 7 K CA -0.292 56.185 56.287 0.315 0.000 0.928 7 K CB 0.955 33.634 32.500 0.299 0.000 1.039 7 K HN 0.612 nan 8.250 nan 0.000 0.470 8 F N 1.795 121.841 119.950 0.159 0.000 2.639 8 F HA 0.346 4.873 4.527 -0.000 0.000 0.339 8 F C 1.225 177.060 175.800 0.058 0.000 1.071 8 F CA -1.178 56.873 58.000 0.085 0.000 0.994 8 F CB 0.190 39.211 39.000 0.034 0.000 1.341 8 F HN 0.546 nan 8.300 nan 0.000 0.498 9 N N 0.463 119.323 118.700 0.266 0.000 2.133 9 N HA -0.263 4.477 4.740 -0.000 0.000 0.193 9 N C 0.171 175.679 175.510 -0.002 0.000 1.012 9 N CA 2.231 55.345 53.050 0.108 0.000 0.871 9 N CB -0.620 37.930 38.487 0.104 0.000 1.011 9 N HN 0.744 nan 8.380 nan 0.000 0.435 10 N N -0.837 117.819 118.700 -0.074 0.000 2.536 10 N HA 0.407 5.147 4.740 -0.000 0.000 0.286 10 N C -0.801 174.450 175.510 -0.431 0.000 1.577 10 N CA 0.265 53.226 53.050 -0.148 0.000 0.883 10 N CB 1.116 39.612 38.487 0.015 0.000 1.390 10 N HN 0.530 nan 8.380 nan 0.000 0.491 11 G N -1.295 106.897 108.800 -1.013 0.000 2.428 11 G HA2 0.469 4.429 3.960 -0.000 0.000 0.305 11 G HA3 0.469 4.429 3.960 -0.000 0.000 0.305 11 G C -2.093 172.107 174.900 -1.168 0.000 1.260 11 G CA -0.212 44.181 45.100 -1.178 0.000 0.853 11 G HN 0.193 nan 8.290 nan 0.000 0.480 12 V N -1.051 118.498 119.914 -0.608 0.000 3.048 12 V HA 0.776 4.896 4.120 -0.000 0.000 0.303 12 V C -1.407 174.794 176.094 0.178 0.000 1.214 12 V CA -0.390 61.843 62.300 -0.112 0.000 0.984 12 V CB 1.767 33.536 31.823 -0.091 0.000 1.054 12 V HN 1.708 nan 8.190 nan 0.000 0.430 13 V N 7.471 127.531 119.914 0.242 0.000 2.789 13 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 13 V C -0.757 175.396 176.094 0.098 0.000 1.073 13 V CA -0.343 62.053 62.300 0.161 0.000 0.921 13 V CB 1.829 33.741 31.823 0.148 0.000 1.009 13 V HN 1.005 nan 8.190 nan 0.000 0.426 14 I N 4.024 124.624 120.570 0.050 0.000 2.785 14 I HA 1.060 5.230 4.170 -0.000 0.000 0.302 14 I C -0.449 175.687 176.117 0.033 0.000 1.069 14 I CA -0.753 60.583 61.300 0.060 0.000 1.045 14 I CB 2.070 40.123 38.000 0.088 0.000 1.236 14 I HN 0.890 nan 8.210 nan 0.000 0.429 15 A N 3.049 125.895 122.820 0.043 0.000 2.609 15 A HA 1.022 5.342 4.320 -0.000 0.000 0.291 15 A C -1.235 176.372 177.584 0.039 0.000 1.096 15 A CA -0.198 51.856 52.037 0.027 0.000 0.684 15 A CB 1.687 20.693 19.000 0.011 0.000 1.282 15 A HN 1.686 nan 8.150 nan 0.000 0.412 16 A N 0.308 123.146 122.820 0.030 0.000 2.601 16 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 16 A C -1.074 176.512 177.584 0.002 0.000 1.075 16 A CA 0.001 52.052 52.037 0.023 0.000 0.671 16 A CB 0.796 19.818 19.000 0.036 0.000 1.277 16 A HN 1.209 nan 8.150 nan 0.000 0.417 17 D N -0.791 119.601 120.400 -0.014 0.000 2.478 17 D HA 0.435 5.075 4.640 -0.000 0.000 0.274 17 D C 0.601 176.889 176.300 -0.021 0.000 1.234 17 D CA 0.611 54.587 54.000 -0.040 0.000 1.069 17 D CB 0.845 41.604 40.800 -0.069 0.000 1.113 17 D HN 0.804 nan 8.370 nan 0.000 0.571 18 T N -4.167 110.369 114.554 -0.030 0.000 3.275 18 T HA 0.170 4.520 4.350 -0.000 0.000 0.298 18 T C 0.533 175.228 174.700 -0.009 0.000 0.988 18 T CA -0.695 61.398 62.100 -0.011 0.000 0.936 18 T CB 0.002 68.865 68.868 -0.009 0.000 1.159 18 T HN 0.473 nan 8.240 nan 0.000 0.519 19 R N 1.265 121.756 120.500 -0.016 0.000 2.297 19 R HA 0.614 4.954 4.340 -0.000 0.000 0.308 19 R C -0.898 175.404 176.300 0.004 0.000 1.029 19 R CA -0.247 55.848 56.100 -0.009 0.000 0.929 19 R CB 0.929 31.217 30.300 -0.019 0.000 1.046 19 R HN 0.162 nan 8.270 nan 0.000 0.461 20 S N 2.676 118.382 115.700 0.011 0.000 2.449 20 S HA 0.401 4.871 4.470 -0.000 0.000 0.310 20 S C -0.824 173.786 174.600 0.015 0.000 1.096 20 S CA -0.540 57.671 58.200 0.018 0.000 1.095 20 S CB 1.154 64.368 63.200 0.024 0.000 1.007 20 S HN 0.718 nan 8.310 nan 0.000 0.474 21 T N 2.383 116.947 114.554 0.016 0.000 2.908 21 T HA 0.586 4.935 4.350 -0.000 0.000 0.290 21 T C -0.873 173.837 174.700 0.016 0.000 1.034 21 T CA -0.861 61.247 62.100 0.014 0.000 1.010 21 T CB 1.534 70.409 68.868 0.011 0.000 1.068 21 T HN 0.567 nan 8.240 nan 0.000 0.481 22 Q N 1.334 121.142 119.800 0.014 0.000 2.558 22 Q HA 0.503 4.843 4.340 -0.000 0.000 0.252 22 Q C 0.731 176.739 176.000 0.013 0.000 1.015 22 Q CA -0.356 55.455 55.803 0.014 0.000 0.720 22 Q CB 1.115 29.861 28.738 0.014 0.000 1.215 22 Q HN 1.307 nan 8.270 nan 0.000 0.500 23 G N 3.413 112.221 108.800 0.013 0.000 2.531 23 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.274 23 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.274 23 G C -1.806 173.100 174.900 0.011 0.000 1.159 23 G CA -0.033 45.074 45.100 0.012 0.000 0.969 23 G HN 0.542 nan 8.290 nan 0.000 0.554 24 P HA 0.346 nan 4.420 nan 0.000 0.262 24 P C 0.223 177.530 177.300 0.011 0.000 1.304 24 P CA 0.187 63.294 63.100 0.011 0.000 0.859 24 P CB 0.289 31.995 31.700 0.011 0.000 1.310 25 I N 0.753 121.329 120.570 0.011 0.000 2.385 25 I HA 0.138 4.308 4.170 -0.000 0.000 0.294 25 I C 0.487 176.611 176.117 0.011 0.000 0.988 25 I CA -1.184 60.123 61.300 0.011 0.000 1.265 25 I CB 2.002 40.008 38.000 0.010 0.000 1.388 25 I HN -0.324 nan 8.210 nan 0.000 0.480 26 V N 6.656 126.576 119.914 0.011 0.000 2.338 26 V HA 0.173 4.293 4.120 -0.000 0.000 0.255 26 V C 1.368 177.469 176.094 0.012 0.000 1.082 26 V CA -0.129 62.178 62.300 0.011 0.000 0.951 26 V CB 0.377 32.206 31.823 0.010 0.000 1.102 26 V HN 0.986 nan 8.190 nan 0.000 0.489 27 A N 3.535 126.363 122.820 0.013 0.000 1.930 27 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 27 A C 1.023 178.616 177.584 0.015 0.000 1.175 27 A CA 1.243 53.289 52.037 0.014 0.000 0.627 27 A CB -0.015 18.995 19.000 0.015 0.000 0.815 27 A HN 0.689 nan 8.150 nan 0.000 0.443 28 D N -1.660 118.749 120.400 0.016 0.000 2.788 28 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 28 D C -0.040 176.268 176.300 0.013 0.000 1.236 28 D CA -0.408 53.602 54.000 0.017 0.000 0.898 28 D CB 1.243 42.056 40.800 0.021 0.000 1.401 28 D HN 0.082 nan 8.370 nan 0.000 0.549 29 K N 1.824 122.231 120.400 0.012 0.000 2.444 29 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 29 K C 0.424 177.026 176.600 0.004 0.000 1.024 29 K CA 0.139 56.430 56.287 0.007 0.000 1.077 29 K CB 0.234 32.740 32.500 0.009 0.000 0.833 29 K HN 0.292 nan 8.250 nan 0.000 0.517 30 N N 0.985 119.690 118.700 0.010 0.000 2.658 30 N HA 0.028 4.768 4.740 -0.000 0.000 0.238 30 N C -0.807 174.715 175.510 0.021 0.000 1.495 30 N CA -0.415 52.641 53.050 0.010 0.000 0.883 30 N CB 0.307 38.800 38.487 0.011 0.000 1.463 30 N HN 0.156 nan 8.380 nan 0.000 0.531 31 C N -0.048 119.265 119.300 0.022 0.000 2.403 31 C HA 0.916 5.376 4.460 -0.000 0.000 0.361 31 C C 0.960 175.970 174.990 0.033 0.000 1.274 31 C CA -0.499 58.538 59.018 0.031 0.000 2.433 31 C CB 0.427 28.186 27.740 0.032 0.000 2.323 31 C HN 0.458 nan 8.230 nan 0.000 0.614 32 A N 1.255 124.096 122.820 0.036 0.000 2.271 32 A HA 0.612 4.931 4.320 -0.000 0.000 0.317 32 A C 0.462 178.003 177.584 -0.072 0.000 1.245 32 A CA -0.643 51.411 52.037 0.029 0.000 0.857 32 A CB 0.367 19.415 19.000 0.079 0.000 1.175 32 A HN 0.961 nan 8.150 nan 0.000 0.512 33 K N 1.633 121.981 120.400 -0.087 0.000 2.358 33 K HA 0.208 4.528 4.320 -0.000 0.000 0.200 33 K C -0.737 175.670 176.600 -0.321 0.000 1.030 33 K CA -0.107 56.077 56.287 -0.173 0.000 1.097 33 K CB 0.305 32.802 32.500 -0.005 0.000 0.862 33 K HN 0.443 nan 8.250 nan 0.000 0.534 34 L N 2.588 123.684 121.223 -0.211 0.000 2.255 34 L HA 0.207 4.547 4.340 -0.000 0.000 0.289 34 L C -0.352 176.436 176.870 -0.137 0.000 1.046 34 L CA -0.222 54.613 54.840 -0.009 0.000 0.816 34 L CB 0.300 42.520 42.059 0.269 0.000 1.197 34 L HN 0.126 nan 8.230 nan 0.000 0.427 35 H N 3.213 122.362 119.070 0.132 0.000 2.529 35 H HA 0.411 4.967 4.556 -0.000 0.000 0.348 35 H C -0.372 174.759 175.328 -0.327 0.000 1.152 35 H CA -0.800 55.200 56.048 -0.080 0.000 1.202 35 H CB 2.028 31.742 29.762 -0.079 0.000 1.562 35 H HN 0.420 nan 8.280 nan 0.000 0.515 36 R N 2.702 122.810 120.500 -0.653 0.000 2.221 36 R HA 0.229 4.569 4.340 -0.000 0.000 0.327 36 R C 0.353 176.292 176.300 -0.602 0.000 1.033 36 R CA -0.222 55.113 56.100 -1.275 0.000 0.887 36 R CB 0.376 29.786 30.300 -1.484 0.000 1.057 36 R HN 0.645 nan 8.270 nan 0.000 0.455 37 I N 1.664 121.949 120.570 -0.475 0.000 2.731 37 I HA -0.027 4.143 4.170 -0.000 0.000 0.260 37 I C 0.506 176.483 176.117 -0.234 0.000 1.138 37 I CA 0.547 61.694 61.300 -0.255 0.000 1.461 37 I CB 0.328 38.242 38.000 -0.143 0.000 1.128 37 I HN 0.686 nan 8.210 nan 0.000 0.438 38 S N -1.387 114.156 115.700 -0.262 0.000 2.656 38 S HA 0.386 4.856 4.470 -0.000 0.000 0.273 38 S C -2.384 172.121 174.600 -0.159 0.000 1.168 38 S CA -1.049 57.056 58.200 -0.158 0.000 0.817 38 S CB 1.344 64.507 63.200 -0.061 0.000 1.146 38 S HN -0.286 nan 8.310 nan 0.000 0.475 39 P HA -0.063 nan 4.420 nan 0.000 0.217 39 P C 0.380 177.835 177.300 0.258 0.000 1.151 39 P CA 1.571 64.721 63.100 0.082 0.000 0.849 39 P CB 0.006 31.756 31.700 0.084 0.000 0.787 40 K N -1.570 118.950 120.400 0.200 0.000 2.478 40 K HA 0.287 4.607 4.320 -0.000 0.000 0.205 40 K C -0.053 176.722 176.600 0.292 0.000 1.033 40 K CA -0.069 56.384 56.287 0.277 0.000 1.091 40 K CB 0.598 33.200 32.500 0.170 0.000 0.844 40 K HN 0.149 nan 8.250 nan 0.000 0.507 41 I N 0.967 121.682 120.570 0.242 0.000 2.468 41 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 41 I C -1.207 174.997 176.117 0.146 0.000 1.038 41 I CA -0.816 60.600 61.300 0.194 0.000 1.083 41 I CB 0.883 38.926 38.000 0.071 0.000 1.223 41 I HN -0.046 nan 8.210 nan 0.000 0.443 42 W N 5.333 126.655 121.300 0.036 0.000 2.719 42 W HA 0.685 5.344 4.660 -0.000 0.000 0.352 42 W C -0.464 176.087 176.519 0.054 0.000 1.085 42 W CA -0.672 56.691 57.345 0.029 0.000 1.187 42 W CB 1.590 31.059 29.460 0.015 0.000 1.417 42 W HN 0.333 nan 8.180 nan 0.000 0.557 43 C N 2.082 121.558 119.300 0.293 0.000 2.609 43 C HA 0.886 5.346 4.460 -0.000 0.000 0.313 43 C C -0.299 174.849 174.990 0.262 0.000 1.175 43 C CA -0.484 58.668 59.018 0.223 0.000 1.434 43 C CB -0.237 27.587 27.740 0.141 0.000 2.005 43 C HN 0.740 nan 8.230 nan 0.000 0.471 44 A N 3.512 126.454 122.820 0.204 0.000 2.305 44 A HA 0.871 5.191 4.320 -0.000 0.000 0.322 44 A C 0.108 177.807 177.584 0.191 0.000 1.187 44 A CA 0.061 52.206 52.037 0.179 0.000 0.825 44 A CB 0.785 19.859 19.000 0.123 0.000 1.164 44 A HN 1.536 nan 8.150 nan 0.000 0.498 45 G N -0.093 108.844 108.800 0.228 0.000 2.542 45 G HA2 0.761 4.721 3.960 -0.000 0.000 0.311 45 G HA3 0.761 4.721 3.960 -0.000 0.000 0.311 45 G C -0.672 174.329 174.900 0.168 0.000 1.298 45 G CA 0.108 45.331 45.100 0.205 0.000 0.973 45 G HN 1.508 nan 8.290 nan 0.000 0.487 46 A N 0.113 123.029 122.820 0.159 0.000 2.454 46 A HA 1.056 5.376 4.320 -0.000 0.000 0.302 46 A C 0.535 178.242 177.584 0.206 0.000 1.079 46 A CA 0.369 52.488 52.037 0.137 0.000 0.731 46 A CB 1.565 20.612 19.000 0.079 0.000 1.299 46 A HN 2.587 nan 8.150 nan 0.000 0.413 47 G N -0.354 108.533 108.800 0.145 0.000 2.541 47 G HA2 0.116 4.076 3.960 -0.000 0.000 0.208 47 G HA3 0.116 4.076 3.960 -0.000 0.000 0.208 47 G C -0.109 174.863 174.900 0.121 0.000 1.191 47 G CA -0.045 45.168 45.100 0.188 0.000 1.217 47 G HN 1.408 nan 8.290 nan 0.000 0.566 48 T N 2.318 116.941 114.554 0.115 0.000 2.727 48 T HA 0.542 4.892 4.350 -0.000 0.000 0.295 48 T C 1.627 176.357 174.700 0.050 0.000 0.915 48 T CA 0.993 63.132 62.100 0.064 0.000 1.066 48 T CB 1.190 70.083 68.868 0.042 0.000 0.891 48 T HN 1.516 nan 8.240 nan 0.000 0.516 49 A N 3.894 126.746 122.820 0.053 0.000 1.917 49 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 49 A C 2.523 180.126 177.584 0.033 0.000 1.182 49 A CA 1.922 53.995 52.037 0.061 0.000 0.633 49 A CB -0.942 18.095 19.000 0.062 0.000 0.819 49 A HN 0.894 nan 8.150 nan 0.000 0.448 50 A N -0.535 122.292 122.820 0.012 0.000 1.972 50 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 50 A C 1.767 179.326 177.584 -0.042 0.000 1.169 50 A CA 1.836 53.865 52.037 -0.012 0.000 0.635 50 A CB -0.462 18.529 19.000 -0.014 0.000 0.810 50 A HN 0.473 nan 8.150 nan 0.000 0.446 51 D N -0.495 119.881 120.400 -0.040 0.000 2.149 51 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 51 D C 2.367 178.611 176.300 -0.094 0.000 0.972 51 D CA 2.006 55.965 54.000 -0.069 0.000 0.835 51 D CB -0.515 40.249 40.800 -0.059 0.000 0.966 51 D HN 0.615 nan 8.370 nan 0.000 0.476 52 T N -1.015 113.493 114.554 -0.077 0.000 2.857 52 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 52 T C 1.869 176.347 174.700 -0.369 0.000 1.048 52 T CA 1.334 63.348 62.100 -0.144 0.000 1.139 52 T CB -0.051 68.814 68.868 -0.006 0.000 0.874 52 T HN 0.003 nan 8.240 nan 0.000 0.455 53 E N 1.999 122.031 120.200 -0.281 0.000 2.107 53 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 53 E C 2.289 178.752 176.600 -0.228 0.000 0.982 53 E CA 1.153 57.364 56.400 -0.315 0.000 0.809 53 E CB -0.781 28.875 29.700 -0.074 0.000 0.756 53 E HN 0.577 nan 8.360 nan 0.000 0.459 54 A N 0.411 123.134 122.820 -0.161 0.000 1.855 54 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 54 A C 2.516 179.998 177.584 -0.171 0.000 1.191 54 A CA 1.510 53.463 52.037 -0.140 0.000 0.613 54 A CB -1.058 17.877 19.000 -0.109 0.000 0.829 54 A HN 0.247 nan 8.150 nan 0.000 0.442 55 V N -0.519 119.293 119.914 -0.171 0.000 2.490 55 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 55 V C 2.621 178.588 176.094 -0.211 0.000 1.061 55 V CA 2.768 64.957 62.300 -0.184 0.000 1.064 55 V CB -0.637 31.127 31.823 -0.098 0.000 0.670 55 V HN 0.636 nan 8.190 nan 0.000 0.461 56 T N -0.955 113.459 114.554 -0.233 0.000 2.770 56 T HA -0.177 4.173 4.350 -0.000 0.000 0.263 56 T C 1.850 176.428 174.700 -0.202 0.000 1.039 56 T CA 1.641 63.601 62.100 -0.234 0.000 1.142 56 T CB -0.130 68.519 68.868 -0.366 0.000 0.868 56 T HN 0.516 nan 8.240 nan 0.000 0.435 57 Q N -0.012 119.670 119.800 -0.197 0.000 2.119 57 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 57 Q C 2.329 178.241 176.000 -0.147 0.000 0.972 57 Q CA 0.970 56.681 55.803 -0.154 0.000 0.847 57 Q CB -0.237 28.425 28.738 -0.126 0.000 0.903 57 Q HN 0.334 nan 8.270 nan 0.000 0.433 58 L N 0.394 121.515 121.223 -0.170 0.000 1.994 58 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 58 L C 1.964 178.726 176.870 -0.179 0.000 1.071 58 L CA 1.551 56.283 54.840 -0.179 0.000 0.745 58 L CB -0.411 41.500 42.059 -0.248 0.000 0.892 58 L HN 0.101 nan 8.230 nan 0.000 0.431 59 I N 0.159 120.608 120.570 -0.201 0.000 2.315 59 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 59 I C 2.467 178.505 176.117 -0.133 0.000 1.117 59 I CA 1.467 62.665 61.300 -0.170 0.000 1.404 59 I CB -1.233 36.668 38.000 -0.166 0.000 1.071 59 I HN 0.347 nan 8.210 nan 0.000 0.419 60 G N -1.148 107.570 108.800 -0.136 0.000 2.418 60 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 60 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 60 G C 1.814 176.655 174.900 -0.098 0.000 1.158 60 G CA 1.054 46.080 45.100 -0.124 0.000 0.771 60 G HN 0.428 nan 8.290 nan 0.000 0.545 61 S N 0.838 116.480 115.700 -0.097 0.000 2.348 61 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 61 S C 2.313 176.880 174.600 -0.055 0.000 1.033 61 S CA 1.614 59.771 58.200 -0.072 0.000 1.010 61 S CB -0.428 62.728 63.200 -0.074 0.000 0.891 61 S HN 0.371 nan 8.310 nan 0.000 0.442 62 N N 1.270 119.929 118.700 -0.068 0.000 2.289 62 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 62 N C 1.707 177.202 175.510 -0.024 0.000 1.016 62 N CA 0.961 53.979 53.050 -0.052 0.000 0.872 62 N CB -0.367 38.072 38.487 -0.081 0.000 0.973 62 N HN 0.406 nan 8.380 nan 0.000 0.433 63 I N 1.372 121.918 120.570 -0.041 0.000 2.286 63 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 63 I C 2.346 178.484 176.117 0.035 0.000 1.104 63 I CA 0.845 62.138 61.300 -0.011 0.000 1.397 63 I CB -0.734 37.236 38.000 -0.050 0.000 1.072 63 I HN 0.238 nan 8.210 nan 0.000 0.417 64 E N 1.072 121.273 120.200 0.000 0.000 2.077 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 64 E C 2.393 179.012 176.600 0.032 0.000 0.989 64 E CA 1.072 57.476 56.400 0.006 0.000 0.800 64 E CB 0.023 29.712 29.700 -0.018 0.000 0.746 64 E HN 0.419 nan 8.360 nan 0.000 0.452 65 L N 0.169 121.413 121.223 0.034 0.000 2.141 65 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 65 L C 2.814 179.738 176.870 0.089 0.000 1.094 65 L CA 1.096 55.966 54.840 0.051 0.000 0.763 65 L CB -0.648 41.429 42.059 0.031 0.000 0.908 65 L HN 0.351 nan 8.230 nan 0.000 0.437 66 H N -0.637 118.425 119.070 -0.012 0.000 2.389 66 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 66 H C 2.456 177.813 175.328 0.048 0.000 1.081 66 H CA 1.667 57.707 56.048 -0.012 0.000 1.345 66 H CB 0.428 30.161 29.762 -0.048 0.000 1.393 66 H HN 0.259 nan 8.280 nan 0.000 0.520 67 S N 0.004 115.744 115.700 0.067 0.000 2.368 67 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 67 S C 2.199 176.802 174.600 0.004 0.000 1.030 67 S CA 0.815 59.028 58.200 0.021 0.000 0.999 67 S CB -0.210 63.017 63.200 0.045 0.000 0.844 67 S HN 0.257 nan 8.310 nan 0.000 0.459 68 L N 0.591 121.830 121.223 0.027 0.000 2.083 68 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 68 L C 2.153 179.041 176.870 0.031 0.000 1.083 68 L CA 1.690 56.544 54.840 0.023 0.000 0.752 68 L CB -1.605 40.472 42.059 0.031 0.000 0.899 68 L HN 0.510 nan 8.230 nan 0.000 0.433 69 Y N 0.539 120.783 120.300 -0.092 0.000 2.200 69 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 69 Y C 2.561 178.379 175.900 -0.138 0.000 1.137 69 Y CA 1.990 60.026 58.100 -0.107 0.000 1.163 69 Y CB -0.119 38.272 38.460 -0.115 0.000 0.988 69 Y HN 0.340 nan 8.280 nan 0.000 0.518 70 T N -4.233 110.339 114.554 0.030 0.000 3.081 70 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 70 T C 0.978 175.647 174.700 -0.051 0.000 1.100 70 T CA 0.557 62.631 62.100 -0.043 0.000 1.038 70 T CB -0.356 68.414 68.868 -0.163 0.000 0.962 70 T HN 0.238 nan 8.240 nan 0.000 0.516 71 S N 0.489 116.163 115.700 -0.043 0.000 3.476 71 S HA -0.157 4.313 4.470 -0.000 0.000 0.309 71 S C 0.209 174.800 174.600 -0.015 0.000 1.222 71 S CA 0.638 58.819 58.200 -0.030 0.000 0.922 71 S CB -1.295 61.881 63.200 -0.039 0.000 1.023 71 S HN 0.767 nan 8.310 nan 0.000 0.591 72 R N 0.519 121.012 120.500 -0.011 0.000 2.854 72 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 72 R C -0.423 175.892 176.300 0.025 0.000 0.996 72 R CA -0.965 55.140 56.100 0.009 0.000 0.961 72 R CB 0.917 31.225 30.300 0.014 0.000 1.182 72 R HN 0.137 nan 8.270 nan 0.000 0.479 73 E N 2.303 122.524 120.200 0.035 0.000 2.373 73 E HA 0.148 4.498 4.350 -0.000 0.000 0.267 73 E C -2.151 174.483 176.600 0.056 0.000 1.032 73 E CA -1.622 54.804 56.400 0.044 0.000 0.889 73 E CB 0.594 30.321 29.700 0.046 0.000 0.984 73 E HN 0.253 nan 8.360 nan 0.000 0.425 74 P HA 0.065 nan 4.420 nan 0.000 0.269 74 P C -0.424 176.903 177.300 0.045 0.000 1.209 74 P CA 0.321 63.458 63.100 0.062 0.000 0.776 74 P CB 0.582 32.306 31.700 0.041 0.000 0.876 75 R N 1.389 121.903 120.500 0.024 0.000 2.604 75 R HA 0.298 4.638 4.340 -0.000 0.000 0.287 75 R C 1.041 177.316 176.300 -0.042 0.000 0.970 75 R CA -0.883 55.208 56.100 -0.014 0.000 0.946 75 R CB 1.165 31.443 30.300 -0.036 0.000 1.127 75 R HN 0.163 nan 8.270 nan 0.000 0.473 76 V N 1.995 121.879 119.914 -0.050 0.000 2.515 76 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 76 V C 2.177 178.234 176.094 -0.060 0.000 1.058 76 V CA 1.817 64.129 62.300 0.021 0.000 1.064 76 V CB -0.468 31.459 31.823 0.173 0.000 0.675 76 V HN 0.761 nan 8.190 nan 0.000 0.461 77 V N -2.553 117.260 119.914 -0.168 0.000 2.913 77 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 77 V C 2.108 178.076 176.094 -0.210 0.000 1.098 77 V CA 1.969 64.115 62.300 -0.255 0.000 1.121 77 V CB -0.673 31.019 31.823 -0.218 0.000 0.714 77 V HN 0.454 nan 8.190 nan 0.000 0.487 78 S N 1.102 116.707 115.700 -0.158 0.000 2.371 78 S HA 0.178 4.648 4.470 -0.000 0.000 0.221 78 S C 2.297 176.799 174.600 -0.163 0.000 1.036 78 S CA 1.251 59.348 58.200 -0.172 0.000 0.965 78 S CB -0.422 62.670 63.200 -0.180 0.000 0.845 78 S HN 0.825 nan 8.310 nan 0.000 0.475 79 A N 1.429 124.175 122.820 -0.123 0.000 1.940 79 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 79 A C 2.111 179.627 177.584 -0.112 0.000 1.176 79 A CA 1.314 53.289 52.037 -0.102 0.000 0.631 79 A CB -0.701 18.265 19.000 -0.057 0.000 0.814 79 A HN 0.407 nan 8.150 nan 0.000 0.446 80 L N -0.862 120.269 121.223 -0.153 0.000 1.994 80 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 80 L C 2.482 179.237 176.870 -0.191 0.000 1.071 80 L CA 2.571 57.281 54.840 -0.217 0.000 0.745 80 L CB -0.606 41.171 42.059 -0.471 0.000 0.892 80 L HN 0.369 nan 8.230 nan 0.000 0.431 81 Q N -1.025 118.657 119.800 -0.198 0.000 2.124 81 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 81 Q C 2.142 178.078 176.000 -0.107 0.000 0.977 81 Q CA 2.179 57.889 55.803 -0.155 0.000 0.850 81 Q CB -0.222 28.422 28.738 -0.157 0.000 0.901 81 Q HN 0.541 nan 8.270 nan 0.000 0.429 82 M N -0.964 118.568 119.600 -0.113 0.000 2.099 82 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 82 M C 1.902 178.182 176.300 -0.034 0.000 1.067 82 M CA 1.256 56.505 55.300 -0.083 0.000 1.124 82 M CB -0.277 32.251 32.600 -0.121 0.000 1.353 82 M HN 0.178 nan 8.290 nan 0.000 0.410 83 L N 0.415 121.607 121.223 -0.052 0.000 2.012 83 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 83 L C 2.559 179.453 176.870 0.040 0.000 1.073 83 L CA 1.704 56.534 54.840 -0.016 0.000 0.748 83 L CB -0.736 41.297 42.059 -0.044 0.000 0.891 83 L HN 0.332 nan 8.230 nan 0.000 0.431 84 K N -0.199 120.202 120.400 0.002 0.000 2.097 84 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 84 K C 1.935 178.583 176.600 0.081 0.000 1.050 84 K CA 1.425 57.728 56.287 0.027 0.000 0.938 84 K CB -0.336 32.148 32.500 -0.026 0.000 0.718 84 K HN 0.302 nan 8.250 nan 0.000 0.442 85 Q N -0.478 119.358 119.800 0.059 0.000 2.172 85 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 85 Q C 1.946 178.045 176.000 0.165 0.000 0.964 85 Q CA 1.513 57.371 55.803 0.091 0.000 0.855 85 Q CB -0.182 28.573 28.738 0.028 0.000 0.918 85 Q HN 0.576 nan 8.270 nan 0.000 0.444 86 H N 0.765 119.878 119.070 0.071 0.000 2.307 86 H HA -0.028 4.528 4.556 -0.000 0.000 0.303 86 H C 1.815 177.253 175.328 0.183 0.000 1.073 86 H CA 1.424 57.543 56.048 0.118 0.000 1.338 86 H CB -0.097 29.703 29.762 0.063 0.000 1.389 86 H HN 0.085 nan 8.280 nan 0.000 0.503 87 L N -0.805 120.506 121.223 0.148 0.000 2.079 87 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 87 L C 2.223 179.126 176.870 0.054 0.000 1.081 87 L CA 1.342 56.216 54.840 0.057 0.000 0.752 87 L CB -0.522 41.552 42.059 0.024 0.000 0.896 87 L HN 0.292 nan 8.230 nan 0.000 0.433 88 F N 1.044 120.980 119.950 -0.023 0.000 2.186 88 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 88 F C 2.589 178.349 175.800 -0.068 0.000 1.090 88 F CA 1.606 59.587 58.000 -0.031 0.000 1.307 88 F CB -0.128 38.856 39.000 -0.026 0.000 1.019 88 F HN -0.109 nan 8.300 nan 0.000 0.489 89 K N -0.644 119.726 120.400 -0.051 0.000 2.063 89 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 89 K C 1.395 177.704 176.600 -0.484 0.000 1.048 89 K CA 1.863 57.992 56.287 -0.263 0.000 0.928 89 K CB -0.516 31.818 32.500 -0.276 0.000 0.713 89 K HN 0.377 nan 8.250 nan 0.000 0.442 90 Y N 1.560 121.714 120.300 -0.243 0.000 2.462 90 Y HA 0.082 4.632 4.550 -0.000 0.000 0.293 90 Y C 0.129 175.950 175.900 -0.132 0.000 1.195 90 Y CA 0.045 58.039 58.100 -0.176 0.000 1.276 90 Y CB 0.246 38.591 38.460 -0.192 0.000 1.082 90 Y HN 0.108 nan 8.280 nan 0.000 0.514 91 Q N -0.093 119.587 119.800 -0.200 0.000 2.437 91 Q HA -0.288 4.052 4.340 -0.000 0.000 0.274 91 Q C 1.481 177.278 176.000 -0.339 0.000 1.165 91 Q CA 1.294 56.949 55.803 -0.247 0.000 0.925 91 Q CB -1.932 26.720 28.738 -0.143 0.000 1.327 91 Q HN 0.872 nan 8.270 nan 0.000 0.505 92 G N -1.167 107.382 108.800 -0.419 0.000 2.194 92 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.236 92 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.236 92 G C 0.546 175.138 174.900 -0.514 0.000 0.987 92 G CA 0.300 44.952 45.100 -0.746 0.000 0.635 92 G HN 0.536 nan 8.290 nan 0.000 0.520 93 H N -0.033 118.952 119.070 -0.142 0.000 2.524 93 H HA 0.180 4.736 4.556 -0.000 0.000 0.282 93 H C 1.403 176.667 175.328 -0.107 0.000 1.016 93 H CA 0.889 56.889 56.048 -0.079 0.000 1.270 93 H CB 0.334 30.087 29.762 -0.014 0.000 1.394 93 H HN 0.390 nan 8.280 nan 0.000 0.568 94 I N 1.848 122.373 120.570 -0.075 0.000 2.287 94 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 94 I C 0.811 176.829 176.117 -0.165 0.000 1.069 94 I CA -0.386 60.832 61.300 -0.137 0.000 1.237 94 I CB 1.306 39.182 38.000 -0.206 0.000 1.418 94 I HN 0.036 nan 8.210 nan 0.000 0.481 95 G N 6.093 114.831 108.800 -0.104 0.000 3.090 95 G HA2 0.359 4.318 3.960 -0.000 0.000 0.259 95 G HA3 0.359 4.318 3.960 -0.000 0.000 0.259 95 G C 0.291 175.146 174.900 -0.074 0.000 0.797 95 G CA -0.193 44.862 45.100 -0.074 0.000 2.032 95 G HN 0.668 nan 8.290 nan 0.000 0.614 96 A N 1.472 124.142 122.820 -0.250 0.000 2.273 96 A HA 0.717 5.037 4.320 -0.000 0.000 0.315 96 A C -1.271 176.101 177.584 -0.354 0.000 1.256 96 A CA -0.678 51.256 52.037 -0.172 0.000 0.851 96 A CB 0.827 19.752 19.000 -0.124 0.000 1.172 96 A HN 0.431 nan 8.150 nan 0.000 0.508 97 Y N 2.675 122.966 120.300 -0.016 0.000 2.345 97 Y HA 0.580 5.130 4.550 -0.000 0.000 0.331 97 Y C -0.151 175.722 175.900 -0.044 0.000 0.959 97 Y CA -0.418 57.651 58.100 -0.052 0.000 1.204 97 Y CB 1.442 39.874 38.460 -0.047 0.000 1.135 97 Y HN 0.548 nan 8.280 nan 0.000 0.477 98 L N 4.295 125.537 121.223 0.033 0.000 2.341 98 L HA 0.669 5.009 4.340 -0.000 0.000 0.267 98 L C -0.719 176.177 176.870 0.043 0.000 1.009 98 L CA -0.981 53.889 54.840 0.049 0.000 0.819 98 L CB 2.612 44.691 42.059 0.033 0.000 1.323 98 L HN 0.485 nan 8.230 nan 0.000 0.425 99 I N 2.359 122.975 120.570 0.077 0.000 2.420 99 I HA 0.306 4.476 4.170 -0.000 0.000 0.282 99 I C -0.808 175.380 176.117 0.118 0.000 1.019 99 I CA -0.541 60.809 61.300 0.082 0.000 1.130 99 I CB 2.028 40.070 38.000 0.070 0.000 1.262 99 I HN 0.225 nan 8.210 nan 0.000 0.454 100 V N 6.926 126.926 119.914 0.143 0.000 2.394 100 V HA 0.870 4.990 4.120 -0.000 0.000 0.282 100 V C -0.129 176.076 176.094 0.185 0.000 1.031 100 V CA 0.005 62.409 62.300 0.173 0.000 0.881 100 V CB 1.366 33.289 31.823 0.166 0.000 0.982 100 V HN 0.768 nan 8.190 nan 0.000 0.451 101 A N 4.631 127.551 122.820 0.168 0.000 2.515 101 A HA 1.070 5.390 4.320 -0.000 0.000 0.296 101 A C -0.097 177.588 177.584 0.168 0.000 1.094 101 A CA -0.070 52.041 52.037 0.124 0.000 0.718 101 A CB 2.069 21.120 19.000 0.085 0.000 1.307 101 A HN 1.932 nan 8.150 nan 0.000 0.408 102 G N -1.223 107.661 108.800 0.140 0.000 2.328 102 G HA2 0.647 4.607 3.960 -0.000 0.000 0.295 102 G HA3 0.647 4.607 3.960 -0.000 0.000 0.295 102 G C -1.232 173.755 174.900 0.144 0.000 1.413 102 G CA 0.234 45.433 45.100 0.165 0.000 0.817 102 G HN 2.030 nan 8.290 nan 0.000 0.546 103 V N -1.176 118.818 119.914 0.133 0.000 2.680 103 V HA 0.948 5.068 4.120 -0.000 0.000 0.309 103 V C -0.707 175.463 176.094 0.127 0.000 1.052 103 V CA -0.397 61.972 62.300 0.115 0.000 0.908 103 V CB 1.417 33.274 31.823 0.056 0.000 1.001 103 V HN 1.256 nan 8.190 nan 0.000 0.431 104 D N 2.511 122.995 120.400 0.140 0.000 2.752 104 D HA 0.584 5.224 4.640 -0.000 0.000 0.313 104 D C -2.564 173.795 176.300 0.099 0.000 1.225 104 D CA -1.749 52.316 54.000 0.108 0.000 0.976 104 D CB 1.055 41.910 40.800 0.091 0.000 1.443 104 D HN 0.243 nan 8.370 nan 0.000 0.515 105 P HA -0.103 nan 4.420 nan 0.000 0.220 105 P C 0.959 178.307 177.300 0.079 0.000 1.144 105 P CA 1.978 65.118 63.100 0.067 0.000 0.800 105 P CB -0.037 31.695 31.700 0.054 0.000 0.772 106 T N -5.749 108.875 114.554 0.116 0.000 3.086 106 T HA 0.498 4.848 4.350 -0.000 0.000 0.250 106 T C 0.899 175.698 174.700 0.165 0.000 1.074 106 T CA 0.271 62.457 62.100 0.143 0.000 0.988 106 T CB 0.045 69.017 68.868 0.173 0.000 0.988 106 T HN 0.261 nan 8.240 nan 0.000 0.530 107 G N 1.348 110.234 108.800 0.143 0.000 2.270 107 G HA2 0.288 4.248 3.960 -0.000 0.000 0.268 107 G HA3 0.288 4.248 3.960 -0.000 0.000 0.268 107 G C -0.854 174.025 174.900 -0.034 0.000 1.312 107 G CA -0.409 44.700 45.100 0.014 0.000 1.050 107 G HN 1.066 nan 8.290 nan 0.000 0.474 108 S N -0.212 115.334 115.700 -0.257 0.000 2.509 108 S HA 0.851 5.321 4.470 -0.000 0.000 0.297 108 S C -0.553 173.689 174.600 -0.598 0.000 1.118 108 S CA -0.559 57.486 58.200 -0.257 0.000 1.074 108 S CB 1.626 64.672 63.200 -0.257 0.000 1.038 108 S HN 0.885 nan 8.310 nan 0.000 0.498 109 H N 0.979 119.954 119.070 -0.159 0.000 2.821 109 H HA 0.699 5.255 4.556 -0.000 0.000 0.373 109 H C -1.493 173.569 175.328 -0.444 0.000 1.165 109 H CA -0.808 55.032 56.048 -0.347 0.000 1.154 109 H CB 1.952 31.581 29.762 -0.221 0.000 1.765 109 H HN 0.590 nan 8.280 nan 0.000 0.549 110 L N 2.328 123.124 121.223 -0.712 0.000 2.562 110 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 110 L C -2.032 174.399 176.870 -0.731 0.000 0.949 110 L CA -0.286 54.254 54.840 -0.500 0.000 0.879 110 L CB 1.035 42.917 42.059 -0.294 0.000 1.278 110 L HN 0.418 nan 8.230 nan 0.000 0.404 111 F N 1.406 121.354 119.950 -0.004 0.000 2.664 111 F HA 0.831 5.358 4.527 -0.000 0.000 0.317 111 F C -0.009 175.781 175.800 -0.018 0.000 1.108 111 F CA -0.515 57.474 58.000 -0.020 0.000 0.957 111 F CB 2.364 41.359 39.000 -0.009 0.000 1.365 111 F HN 0.456 nan 8.300 nan 0.000 0.475 112 S N 0.870 116.688 115.700 0.196 0.000 2.542 112 S HA 0.913 5.383 4.470 -0.000 0.000 0.293 112 S C -1.260 173.375 174.600 0.058 0.000 1.089 112 S CA -0.669 57.575 58.200 0.073 0.000 0.961 112 S CB 1.697 64.901 63.200 0.006 0.000 1.062 112 S HN 0.534 nan 8.310 nan 0.000 0.483 113 I N 2.690 123.252 120.570 -0.014 0.000 2.499 113 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 113 I C -0.341 175.729 176.117 -0.078 0.000 1.048 113 I CA -0.682 60.618 61.300 -0.001 0.000 1.062 113 I CB 1.753 39.750 38.000 -0.004 0.000 1.238 113 I HN 0.651 nan 8.210 nan 0.000 0.426 114 H N 3.630 122.735 119.070 0.058 0.000 2.482 114 H HA 0.290 4.846 4.556 -0.000 0.000 0.344 114 H C 0.922 176.132 175.328 -0.195 0.000 1.151 114 H CA -0.177 55.905 56.048 0.056 0.000 1.300 114 H CB 2.119 32.005 29.762 0.207 0.000 1.494 114 H HN 0.816 nan 8.280 nan 0.000 0.542 115 A N 2.277 124.747 122.820 -0.583 0.000 2.042 115 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 115 A C 1.541 178.911 177.584 -0.356 0.000 1.167 115 A CA 1.457 53.117 52.037 -0.628 0.000 0.649 115 A CB -0.637 17.772 19.000 -0.985 0.000 0.809 115 A HN 0.736 nan 8.150 nan 0.000 0.457 116 H N -1.777 117.252 119.070 -0.069 0.000 2.551 116 H HA 0.205 4.761 4.556 -0.000 0.000 0.266 116 H C 1.635 177.027 175.328 0.106 0.000 0.977 116 H CA 0.803 56.844 56.048 -0.012 0.000 1.163 116 H CB 0.201 29.968 29.762 0.008 0.000 1.381 116 H HN 0.686 nan 8.280 nan 0.000 0.581 117 G N 1.310 110.228 108.800 0.197 0.000 2.175 117 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.182 117 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.182 117 G C 0.318 175.306 174.900 0.147 0.000 1.003 117 G CA 0.224 45.454 45.100 0.218 0.000 0.666 117 G HN 0.496 nan 8.290 nan 0.000 0.506 118 S N 0.261 116.054 115.700 0.156 0.000 2.578 118 S HA 0.825 5.295 4.470 -0.000 0.000 0.283 118 S C 0.136 174.810 174.600 0.123 0.000 1.195 118 S CA 0.604 58.867 58.200 0.105 0.000 1.050 118 S CB 2.177 65.431 63.200 0.091 0.000 1.012 118 S HN 1.430 nan 8.310 nan 0.000 0.511 119 T N -0.408 114.185 114.554 0.065 0.000 2.924 119 T HA 0.703 5.053 4.350 -0.000 0.000 0.291 119 T C -1.406 173.346 174.700 0.087 0.000 1.045 119 T CA -0.842 61.297 62.100 0.065 0.000 1.015 119 T CB 1.634 70.478 68.868 -0.039 0.000 1.103 119 T HN 0.672 nan 8.240 nan 0.000 0.496 120 D N 0.098 120.574 120.400 0.127 0.000 2.661 120 D HA 0.498 5.138 4.640 -0.000 0.000 0.228 120 D C -1.217 175.186 176.300 0.172 0.000 1.183 120 D CA -0.432 53.636 54.000 0.114 0.000 0.844 120 D CB 2.976 43.831 40.800 0.092 0.000 1.555 120 D HN 0.572 nan 8.370 nan 0.000 0.453 121 V N -0.242 119.739 119.914 0.111 0.000 2.628 121 V HA 0.955 5.075 4.120 -0.000 0.000 0.306 121 V C -0.378 175.627 176.094 -0.148 0.000 1.045 121 V CA 0.065 62.394 62.300 0.048 0.000 0.905 121 V CB 1.444 33.342 31.823 0.125 0.000 0.997 121 V HN 0.740 nan 8.190 nan 0.000 0.436 122 G N 3.665 112.282 108.800 -0.304 0.000 2.600 122 G HA2 0.407 4.367 3.960 -0.000 0.000 0.293 122 G HA3 0.407 4.367 3.960 -0.000 0.000 0.293 122 G C -1.208 173.367 174.900 -0.541 0.000 1.408 122 G CA -0.177 44.682 45.100 -0.400 0.000 0.782 122 G HN 0.656 nan 8.290 nan 0.000 0.482 123 Y N -0.597 119.533 120.300 -0.283 0.000 2.509 123 Y HA 0.313 4.863 4.550 -0.000 0.000 0.270 123 Y C 0.334 176.221 175.900 -0.021 0.000 1.103 123 Y CA 0.431 58.480 58.100 -0.085 0.000 1.278 123 Y CB 0.482 38.949 38.460 0.012 0.000 1.087 123 Y HN 0.524 nan 8.280 nan 0.000 0.542 124 Y N -1.749 118.397 120.300 -0.257 0.000 2.442 124 Y HA 0.713 5.263 4.550 -0.000 0.000 0.330 124 Y C -1.834 173.981 175.900 -0.141 0.000 1.100 124 Y CA -2.506 55.481 58.100 -0.188 0.000 1.034 124 Y CB 0.536 38.795 38.460 -0.335 0.000 1.285 124 Y HN -0.203 nan 8.280 nan 0.000 0.440 125 L N 3.266 124.464 121.223 -0.042 0.000 2.469 125 L HA 0.917 5.257 4.340 -0.000 0.000 0.256 125 L C -0.704 176.179 176.870 0.022 0.000 1.006 125 L CA -1.031 53.765 54.840 -0.073 0.000 0.832 125 L CB 2.794 44.808 42.059 -0.075 0.000 1.421 125 L HN 0.895 nan 8.230 nan 0.000 0.410 126 S N 1.012 116.723 115.700 0.019 0.000 2.556 126 S HA 0.915 5.385 4.470 -0.000 0.000 0.271 126 S C -1.318 173.294 174.600 0.021 0.000 1.135 126 S CA -0.751 57.471 58.200 0.036 0.000 0.858 126 S CB 2.047 65.279 63.200 0.054 0.000 1.114 126 S HN 0.561 nan 8.310 nan 0.000 0.468 127 L N 0.716 121.948 121.223 0.015 0.000 2.469 127 L HA 0.883 5.223 4.340 -0.000 0.000 0.256 127 L C 0.253 177.117 176.870 -0.010 0.000 1.006 127 L CA -0.130 54.709 54.840 -0.003 0.000 0.832 127 L CB 2.188 44.237 42.059 -0.017 0.000 1.421 127 L HN 1.430 nan 8.230 nan 0.000 0.410 128 G N 0.062 108.833 108.800 -0.048 0.000 2.479 128 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.686 128 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.686 128 G C 0.345 175.214 174.900 -0.051 0.000 1.295 128 G CA -0.107 44.962 45.100 -0.053 0.000 0.922 128 G HN 0.856 nan 8.290 nan 0.000 0.582 129 S N -1.098 114.575 115.700 -0.045 0.000 2.419 129 S HA 0.088 4.558 4.470 -0.000 0.000 0.233 129 S C 2.257 176.848 174.600 -0.014 0.000 1.016 129 S CA 2.056 60.237 58.200 -0.032 0.000 0.974 129 S CB -0.120 63.065 63.200 -0.024 0.000 0.786 129 S HN 2.111 nan 8.310 nan 0.000 0.492 130 G N 0.638 109.432 108.800 -0.011 0.000 3.088 130 G HA2 0.101 4.061 3.960 -0.000 0.000 0.212 130 G HA3 0.101 4.061 3.960 -0.000 0.000 0.212 130 G C 1.165 176.070 174.900 0.008 0.000 1.173 130 G CA 0.381 45.480 45.100 -0.002 0.000 0.779 130 G HN 0.517 nan 8.290 nan 0.000 0.540 131 S N 0.111 115.814 115.700 0.004 0.000 2.374 131 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 131 S C 2.311 176.926 174.600 0.026 0.000 1.037 131 S CA 1.186 59.395 58.200 0.015 0.000 1.024 131 S CB -0.107 63.097 63.200 0.008 0.000 0.861 131 S HN 0.217 nan 8.310 nan 0.000 0.456 132 L N 1.149 122.385 121.223 0.022 0.000 2.109 132 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 132 L C 2.709 179.599 176.870 0.033 0.000 1.086 132 L CA 1.519 56.375 54.840 0.027 0.000 0.760 132 L CB -1.039 41.033 42.059 0.021 0.000 0.910 132 L HN 0.356 nan 8.230 nan 0.000 0.437 133 A N -0.581 122.259 122.820 0.033 0.000 1.898 133 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 133 A C 2.489 180.101 177.584 0.047 0.000 1.181 133 A CA 1.603 53.665 52.037 0.043 0.000 0.620 133 A CB -0.840 18.188 19.000 0.048 0.000 0.819 133 A HN 0.354 nan 8.150 nan 0.000 0.442 134 A N -1.082 121.765 122.820 0.045 0.000 1.898 134 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 134 A C 2.150 179.774 177.584 0.067 0.000 1.181 134 A CA 2.156 54.227 52.037 0.055 0.000 0.620 134 A CB -0.469 18.562 19.000 0.052 0.000 0.819 134 A HN 0.506 nan 8.150 nan 0.000 0.442 135 M N 0.253 119.893 119.600 0.068 0.000 2.296 135 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 135 M C 2.029 178.368 176.300 0.065 0.000 1.064 135 M CA 1.274 56.628 55.300 0.090 0.000 1.109 135 M CB -0.679 31.969 32.600 0.080 0.000 1.396 135 M HN 0.382 nan 8.290 nan 0.000 0.430 136 A N -1.112 121.731 122.820 0.038 0.000 1.933 136 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 136 A C 2.155 179.720 177.584 -0.033 0.000 1.175 136 A CA 1.904 53.947 52.037 0.011 0.000 0.628 136 A CB -1.057 17.952 19.000 0.014 0.000 0.814 136 A HN 0.355 nan 8.150 nan 0.000 0.444 137 V N 0.151 120.054 119.914 -0.018 0.000 2.283 137 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 137 V C 2.540 178.585 176.094 -0.082 0.000 1.039 137 V CA 1.782 64.043 62.300 -0.066 0.000 1.016 137 V CB -0.774 31.071 31.823 0.037 0.000 0.650 137 V HN 0.573 nan 8.190 nan 0.000 0.449 138 L N -0.254 120.972 121.223 0.004 0.000 2.079 138 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 138 L C 2.605 179.380 176.870 -0.157 0.000 1.081 138 L CA 1.438 56.262 54.840 -0.027 0.000 0.752 138 L CB -0.678 41.447 42.059 0.110 0.000 0.896 138 L HN 0.364 nan 8.230 nan 0.000 0.433 139 E N -0.334 119.832 120.200 -0.056 0.000 2.274 139 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 139 E C 2.252 178.809 176.600 -0.072 0.000 0.996 139 E CA 0.820 57.199 56.400 -0.035 0.000 0.840 139 E CB 0.153 29.881 29.700 0.048 0.000 0.772 139 E HN 0.428 nan 8.360 nan 0.000 0.491 140 S N -0.091 115.502 115.700 -0.178 0.000 2.439 140 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 140 S C 1.223 175.672 174.600 -0.252 0.000 1.029 140 S CA 0.418 58.441 58.200 -0.296 0.000 0.946 140 S CB 0.122 62.979 63.200 -0.572 0.000 0.797 140 S HN 0.314 nan 8.310 nan 0.000 0.504 141 H N -2.152 116.932 119.070 0.022 0.000 3.058 141 H HA 0.261 4.817 4.556 -0.000 0.000 0.266 141 H C -0.279 175.053 175.328 0.007 0.000 1.135 141 H CA -0.993 55.062 56.048 0.011 0.000 1.174 141 H CB -0.202 29.567 29.762 0.012 0.000 1.581 141 H HN 0.379 nan 8.280 nan 0.000 0.553 142 W N 3.979 125.209 121.300 -0.116 0.000 2.202 142 W HA 0.344 5.004 4.660 -0.000 0.000 0.332 142 W C -0.052 176.389 176.519 -0.129 0.000 1.263 142 W CA -0.029 57.200 57.345 -0.193 0.000 1.223 142 W CB 0.649 29.785 29.460 -0.540 0.000 1.128 142 W HN 0.021 nan 8.180 nan 0.000 0.573 143 K N 3.478 123.368 120.400 -0.850 0.000 2.556 143 K HA 0.371 4.691 4.320 -0.000 0.000 0.274 143 K C -1.260 174.446 176.600 -1.490 0.000 0.966 143 K CA -1.106 54.701 56.287 -0.801 0.000 0.865 143 K CB 1.614 33.880 32.500 -0.391 0.000 1.444 143 K HN 0.560 nan 8.250 nan 0.000 0.433 144 Q N 0.757 119.927 119.800 -1.051 0.000 2.417 144 Q HA 0.055 4.395 4.340 -0.000 0.000 0.241 144 Q C -0.700 175.023 176.000 -0.461 0.000 1.008 144 Q CA 0.721 56.043 55.803 -0.802 0.000 0.901 144 Q CB 0.443 28.953 28.738 -0.381 0.000 1.259 144 Q HN 0.694 nan 8.270 nan 0.000 0.489 145 D N 1.069 121.290 120.400 -0.298 0.000 2.746 145 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 145 D C -0.873 175.344 176.300 -0.138 0.000 1.129 145 D CA 0.610 54.520 54.000 -0.150 0.000 0.691 145 D CB -1.295 39.434 40.800 -0.117 0.000 1.077 145 D HN 0.422 nan 8.370 nan 0.000 0.432 146 L N 0.299 121.427 121.223 -0.158 0.000 2.467 146 L HA 0.183 4.523 4.340 -0.000 0.000 0.270 146 L C 1.859 178.721 176.870 -0.013 0.000 1.205 146 L CA 0.279 55.045 54.840 -0.123 0.000 0.828 146 L CB 0.554 42.537 42.059 -0.127 0.000 1.101 146 L HN 0.133 nan 8.230 nan 0.000 0.479 147 T N -1.903 112.608 114.554 -0.072 0.000 2.881 147 T HA 0.168 4.518 4.350 -0.000 0.000 0.278 147 T C 0.917 175.441 174.700 -0.292 0.000 0.982 147 T CA -0.686 61.362 62.100 -0.087 0.000 0.989 147 T CB 1.273 70.085 68.868 -0.094 0.000 1.058 147 T HN 0.677 nan 8.240 nan 0.000 0.529 148 K N 0.195 120.308 120.400 -0.480 0.000 2.032 148 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 148 K C 1.942 178.207 176.600 -0.558 0.000 1.048 148 K CA 1.858 57.542 56.287 -1.005 0.000 0.927 148 K CB -0.271 31.833 32.500 -0.659 0.000 0.712 148 K HN 0.662 nan 8.250 nan 0.000 0.441 149 E N 0.867 120.884 120.200 -0.304 0.000 2.077 149 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 149 E C 1.830 178.337 176.600 -0.155 0.000 0.989 149 E CA 1.542 57.830 56.400 -0.187 0.000 0.800 149 E CB 0.045 29.676 29.700 -0.115 0.000 0.746 149 E HN 0.411 nan 8.360 nan 0.000 0.452 150 E N -0.195 119.911 120.200 -0.156 0.000 2.072 150 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 150 E C 2.015 178.558 176.600 -0.096 0.000 0.985 150 E CA 0.870 57.202 56.400 -0.112 0.000 0.801 150 E CB -0.124 29.508 29.700 -0.113 0.000 0.750 150 E HN 0.264 nan 8.360 nan 0.000 0.452 151 A N 1.228 123.963 122.820 -0.142 0.000 1.930 151 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 151 A C 2.159 179.704 177.584 -0.066 0.000 1.175 151 A CA 0.960 52.962 52.037 -0.058 0.000 0.627 151 A CB -0.549 18.436 19.000 -0.026 0.000 0.815 151 A HN 0.134 nan 8.150 nan 0.000 0.443 152 I N -0.788 119.683 120.570 -0.164 0.000 2.286 152 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 152 I C 2.603 178.687 176.117 -0.054 0.000 1.115 152 I CA 1.349 62.551 61.300 -0.163 0.000 1.392 152 I CB -0.237 37.606 38.000 -0.261 0.000 1.065 152 I HN 0.259 nan 8.210 nan 0.000 0.418 153 K N 0.728 121.121 120.400 -0.013 0.000 2.031 153 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 153 K C 2.167 178.803 176.600 0.061 0.000 1.049 153 K CA 1.212 57.527 56.287 0.047 0.000 0.939 153 K CB -0.315 32.198 32.500 0.022 0.000 0.717 153 K HN 0.119 nan 8.250 nan 0.000 0.438 154 L N 1.328 122.582 121.223 0.053 0.000 1.970 154 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 154 L C 2.240 179.176 176.870 0.110 0.000 1.071 154 L CA 2.343 57.243 54.840 0.100 0.000 0.751 154 L CB -1.055 41.074 42.059 0.117 0.000 0.889 154 L HN 0.163 nan 8.230 nan 0.000 0.432 155 A N -1.671 121.206 122.820 0.094 0.000 1.940 155 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 155 A C 2.541 180.168 177.584 0.071 0.000 1.176 155 A CA 2.063 54.152 52.037 0.087 0.000 0.631 155 A CB -1.155 17.885 19.000 0.067 0.000 0.814 155 A HN 0.576 nan 8.150 nan 0.000 0.446 156 S N -0.518 115.225 115.700 0.071 0.000 2.383 156 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 156 S C 1.651 176.311 174.600 0.101 0.000 1.026 156 S CA 1.621 59.882 58.200 0.102 0.000 0.981 156 S CB -0.463 62.846 63.200 0.182 0.000 0.818 156 S HN 0.561 nan 8.310 nan 0.000 0.472 157 D N 1.376 121.843 120.400 0.112 0.000 2.117 157 D HA 0.060 4.700 4.640 -0.000 0.000 0.198 157 D C 2.234 178.602 176.300 0.115 0.000 0.982 157 D CA 1.248 55.325 54.000 0.128 0.000 0.828 157 D CB -0.654 40.235 40.800 0.148 0.000 0.967 157 D HN 0.459 nan 8.370 nan 0.000 0.464 158 A N 1.093 123.974 122.820 0.102 0.000 1.908 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 158 A C 2.140 179.754 177.584 0.049 0.000 1.181 158 A CA 0.993 53.080 52.037 0.083 0.000 0.627 158 A CB -0.566 18.488 19.000 0.090 0.000 0.818 158 A HN 0.140 nan 8.150 nan 0.000 0.445 159 I N -0.010 120.579 120.570 0.032 0.000 2.286 159 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 159 I C 2.571 178.636 176.117 -0.086 0.000 1.115 159 I CA 1.413 62.703 61.300 -0.018 0.000 1.392 159 I CB -1.636 36.354 38.000 -0.016 0.000 1.065 159 I HN 0.490 nan 8.210 nan 0.000 0.418 160 Q N 0.473 120.235 119.800 -0.063 0.000 2.124 160 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 160 Q C 2.428 178.365 176.000 -0.105 0.000 0.977 160 Q CA 1.815 57.514 55.803 -0.174 0.000 0.850 160 Q CB -0.175 28.630 28.738 0.111 0.000 0.901 160 Q HN 0.546 nan 8.270 nan 0.000 0.429 161 A N 0.848 123.712 122.820 0.073 0.000 1.917 161 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 161 A C 2.229 179.848 177.584 0.058 0.000 1.182 161 A CA 1.865 53.979 52.037 0.129 0.000 0.633 161 A CB -1.072 17.989 19.000 0.102 0.000 0.819 161 A HN 0.502 nan 8.150 nan 0.000 0.448 162 G N -0.439 108.349 108.800 -0.019 0.000 2.396 162 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.214 162 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.214 162 G C 1.531 176.369 174.900 -0.102 0.000 1.166 162 G CA 0.869 45.947 45.100 -0.038 0.000 0.793 162 G HN 0.456 nan 8.290 nan 0.000 0.533 163 I N -0.538 119.872 120.570 -0.266 0.000 2.163 163 I HA -0.219 3.950 4.170 -0.000 0.000 0.243 163 I C 2.593 178.523 176.117 -0.313 0.000 1.085 163 I CA 1.304 62.347 61.300 -0.429 0.000 1.347 163 I CB -0.224 37.284 38.000 -0.820 0.000 1.044 163 I HN 0.341 nan 8.210 nan 0.000 0.408 164 W N 0.638 121.951 121.300 0.021 0.000 2.443 164 W HA -0.074 4.586 4.660 -0.000 0.000 0.296 164 W C 2.098 178.626 176.519 0.016 0.000 1.202 164 W CA 0.393 57.749 57.345 0.017 0.000 1.312 164 W CB -0.424 29.047 29.460 0.018 0.000 1.120 164 W HN 0.081 nan 8.180 nan 0.000 0.536 165 N N -0.841 117.993 118.700 0.222 0.000 2.299 165 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 165 N C -0.566 174.991 175.510 0.078 0.000 1.099 165 N CA 0.184 53.316 53.050 0.138 0.000 0.867 165 N CB 0.223 38.783 38.487 0.121 0.000 0.974 165 N HN -0.094 nan 8.380 nan 0.000 0.477 166 D N -0.052 120.379 120.400 0.051 0.000 2.391 166 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 166 D C 0.586 176.899 176.300 0.021 0.000 1.069 166 D CA -0.486 53.530 54.000 0.026 0.000 0.831 166 D CB 1.365 42.169 40.800 0.007 0.000 1.204 166 D HN -0.111 nan 8.370 nan 0.000 0.503 167 L N 2.711 123.948 121.223 0.023 0.000 2.376 167 L HA 0.165 4.505 4.340 -0.000 0.000 0.219 167 L C 2.046 178.921 176.870 0.009 0.000 1.133 167 L CA 0.710 55.563 54.840 0.022 0.000 0.816 167 L CB 0.030 42.103 42.059 0.024 0.000 0.933 167 L HN 0.572 nan 8.230 nan 0.000 0.449 168 G N -1.094 107.708 108.800 0.003 0.000 3.026 168 G HA2 0.094 4.054 3.960 -0.000 0.000 0.208 168 G HA3 0.094 4.054 3.960 -0.000 0.000 0.208 168 G C 0.298 175.191 174.900 -0.012 0.000 1.169 168 G CA 0.070 45.168 45.100 -0.003 0.000 0.788 168 G HN 0.258 nan 8.290 nan 0.000 0.533 169 S N -1.849 113.838 115.700 -0.022 0.000 2.588 169 S HA 0.877 5.347 4.470 -0.000 0.000 0.275 169 S C -0.019 174.538 174.600 -0.071 0.000 1.130 169 S CA -0.099 58.074 58.200 -0.046 0.000 0.855 169 S CB 2.415 65.580 63.200 -0.059 0.000 1.116 169 S HN 0.761 nan 8.310 nan 0.000 0.472 170 G N -0.158 108.582 108.800 -0.100 0.000 2.325 170 G HA2 0.560 4.520 3.960 -0.000 0.000 0.295 170 G HA3 0.560 4.520 3.960 -0.000 0.000 0.295 170 G C -0.290 174.528 174.900 -0.136 0.000 1.274 170 G CA 0.328 45.347 45.100 -0.135 0.000 0.857 170 G HN 1.160 nan 8.290 nan 0.000 0.499 171 S N -0.915 114.712 115.700 -0.121 0.000 4.140 171 S HA -0.253 4.217 4.470 -0.000 0.000 0.618 171 S C 0.761 175.291 174.600 -0.115 0.000 1.896 171 S CA 1.758 59.907 58.200 -0.086 0.000 4.240 171 S CB -1.537 61.636 63.200 -0.045 0.000 0.208 171 S HN 1.138 nan 8.310 nan 0.000 0.487 172 N N 0.136 118.788 118.700 -0.081 0.000 2.671 172 N HA 0.667 5.407 4.740 -0.000 0.000 0.303 172 N C -1.380 174.090 175.510 -0.066 0.000 1.277 172 N CA -0.745 52.263 53.050 -0.070 0.000 0.933 172 N CB 0.964 39.428 38.487 -0.038 0.000 1.190 172 N HN 0.328 nan 8.380 nan 0.000 0.600 173 V N 0.681 120.576 119.914 -0.032 0.000 2.487 173 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 173 V C -1.111 175.000 176.094 0.028 0.000 1.028 173 V CA -0.695 61.606 62.300 0.001 0.000 0.860 173 V CB 1.441 33.290 31.823 0.043 0.000 0.991 173 V HN 0.575 nan 8.190 nan 0.000 0.427 174 D N 2.969 123.375 120.400 0.010 0.000 2.192 174 D HA 0.714 5.353 4.640 -0.000 0.000 0.246 174 D C -0.648 175.639 176.300 -0.020 0.000 1.042 174 D CA -0.068 53.923 54.000 -0.015 0.000 0.847 174 D CB 2.387 43.200 40.800 0.022 0.000 1.186 174 D HN 0.279 nan 8.370 nan 0.000 0.461 175 V N 1.081 120.939 119.914 -0.093 0.000 2.876 175 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 175 V C -0.696 175.306 176.094 -0.153 0.000 1.085 175 V CA -0.791 61.425 62.300 -0.140 0.000 0.945 175 V CB 2.488 34.121 31.823 -0.315 0.000 1.017 175 V HN 0.753 nan 8.190 nan 0.000 0.428 176 C N 4.291 123.506 119.300 -0.141 0.000 2.446 176 C HA 0.796 5.256 4.460 -0.000 0.000 0.329 176 C C -0.809 174.067 174.990 -0.191 0.000 1.166 176 C CA -0.216 58.658 59.018 -0.241 0.000 1.341 176 C CB 0.622 28.100 27.740 -0.438 0.000 1.970 176 C HN 0.716 nan 8.230 nan 0.000 0.452 177 V N 7.597 127.406 119.914 -0.175 0.000 2.398 177 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 177 V C -0.045 176.038 176.094 -0.018 0.000 1.026 177 V CA -0.217 62.060 62.300 -0.039 0.000 0.868 177 V CB 1.486 33.286 31.823 -0.039 0.000 0.982 177 V HN 0.913 nan 8.190 nan 0.000 0.443 178 M N 4.382 124.016 119.600 0.056 0.000 2.043 178 M HA 0.452 4.932 4.480 -0.000 0.000 0.322 178 M C -0.393 175.933 176.300 0.044 0.000 0.962 178 M CA 0.013 55.335 55.300 0.038 0.000 0.927 178 M CB 1.551 34.173 32.600 0.037 0.000 1.466 178 M HN 0.673 nan 8.290 nan 0.000 0.412 179 E N 2.373 122.621 120.200 0.079 0.000 2.179 179 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 179 E C 0.563 177.178 176.600 0.024 0.000 0.945 179 E CA -0.378 56.066 56.400 0.074 0.000 0.792 179 E CB 1.358 31.166 29.700 0.179 0.000 1.125 179 E HN 0.724 nan 8.360 nan 0.000 0.397 180 I N 2.902 123.460 120.570 -0.020 0.000 2.181 180 I HA -0.296 3.874 4.170 -0.000 0.000 0.247 180 I C 1.677 177.808 176.117 0.024 0.000 1.081 180 I CA 1.953 63.250 61.300 -0.006 0.000 1.340 180 I CB -0.063 37.922 38.000 -0.026 0.000 1.036 180 I HN 0.711 nan 8.210 nan 0.000 0.417 181 G N 0.179 108.999 108.800 0.034 0.000 3.126 181 G HA2 0.118 4.078 3.960 -0.000 0.000 0.224 181 G HA3 0.118 4.078 3.960 -0.000 0.000 0.224 181 G C 0.552 175.478 174.900 0.043 0.000 1.142 181 G CA -0.232 44.890 45.100 0.037 0.000 0.759 181 G HN 0.203 nan 8.290 nan 0.000 0.550 182 K N 0.509 120.938 120.400 0.050 0.000 2.280 182 K HA 0.411 4.731 4.320 -0.000 0.000 0.234 182 K C -1.310 175.325 176.600 0.059 0.000 1.028 182 K CA -0.981 55.337 56.287 0.052 0.000 0.882 182 K CB 1.121 33.652 32.500 0.052 0.000 1.194 182 K HN -0.193 nan 8.250 nan 0.000 0.458 183 D N 0.800 121.236 120.400 0.059 0.000 2.372 183 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 183 D C -0.291 176.050 176.300 0.069 0.000 1.121 183 D CA 0.046 54.090 54.000 0.073 0.000 0.898 183 D CB 0.873 41.716 40.800 0.072 0.000 1.202 183 D HN 0.557 nan 8.370 nan 0.000 0.428 184 A N 1.992 124.866 122.820 0.091 0.000 2.477 184 A HA 0.261 4.581 4.320 -0.000 0.000 0.246 184 A C 0.230 177.803 177.584 -0.018 0.000 1.078 184 A CA -0.272 51.784 52.037 0.032 0.000 0.770 184 A CB -0.075 18.975 19.000 0.084 0.000 1.011 184 A HN 0.567 nan 8.150 nan 0.000 0.494 185 E N 2.443 122.594 120.200 -0.082 0.000 2.114 185 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 185 E C -1.395 175.117 176.600 -0.147 0.000 0.896 185 E CA -0.638 55.719 56.400 -0.072 0.000 0.750 185 E CB 0.938 30.616 29.700 -0.038 0.000 1.121 185 E HN 0.544 nan 8.360 nan 0.000 0.413 186 Y N 4.800 124.916 120.300 -0.306 0.000 2.404 186 Y HA 0.276 4.826 4.550 -0.000 0.000 0.344 186 Y C -1.115 174.683 175.900 -0.170 0.000 0.995 186 Y CA -1.134 56.738 58.100 -0.380 0.000 1.201 186 Y CB 0.612 38.843 38.460 -0.382 0.000 1.151 186 Y HN 0.600 nan 8.280 nan 0.000 0.517 187 L N 8.077 129.068 121.223 -0.386 0.000 2.335 187 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 187 L C -0.219 176.375 176.870 -0.459 0.000 1.037 187 L CA -0.824 53.821 54.840 -0.324 0.000 0.895 187 L CB 0.556 42.509 42.059 -0.176 0.000 1.266 187 L HN 0.489 nan 8.230 nan 0.000 0.439 188 R N 3.247 123.353 120.500 -0.658 0.000 2.316 188 R HA 0.170 4.510 4.340 -0.000 0.000 0.314 188 R C 0.154 176.337 176.300 -0.196 0.000 1.069 188 R CA 0.178 55.962 56.100 -0.528 0.000 0.959 188 R CB 0.038 30.028 30.300 -0.517 0.000 0.987 188 R HN 0.531 nan 8.270 nan 0.000 0.446 189 N N 3.455 122.091 118.700 -0.107 0.000 2.756 189 N HA -0.265 4.475 4.740 -0.000 0.000 0.248 189 N C -0.339 175.166 175.510 -0.008 0.000 1.062 189 N CA 1.048 54.072 53.050 -0.043 0.000 0.696 189 N CB -1.835 36.625 38.487 -0.045 0.000 0.946 189 N HN 0.752 nan 8.380 nan 0.000 0.548 190 Y N 0.131 120.363 120.300 -0.113 0.000 2.207 190 Y HA 0.069 4.618 4.550 -0.000 0.000 0.287 190 Y C 0.681 176.546 175.900 -0.058 0.000 1.156 190 Y CA 1.575 59.620 58.100 -0.091 0.000 1.182 190 Y CB 0.325 38.730 38.460 -0.092 0.000 0.979 190 Y HN 0.375 nan 8.280 nan 0.000 0.521 191 L N 0.553 121.736 121.223 -0.067 0.000 2.410 191 L HA 0.358 4.698 4.340 -0.000 0.000 0.270 191 L C -0.622 176.215 176.870 -0.056 0.000 0.983 191 L CA -0.475 54.291 54.840 -0.123 0.000 0.822 191 L CB 2.158 44.178 42.059 -0.066 0.000 1.285 191 L HN 0.059 nan 8.230 nan 0.000 0.409 192 T N -1.391 113.133 114.554 -0.050 0.000 3.317 192 T HA 0.362 4.711 4.350 -0.000 0.000 0.361 192 T C -2.015 172.693 174.700 0.013 0.000 1.499 192 T CA -1.062 61.024 62.100 -0.022 0.000 1.529 192 T CB 0.787 69.641 68.868 -0.024 0.000 0.997 192 T HN 0.423 nan 8.240 nan 0.000 0.624 193 P HA 0.325 nan 4.420 nan 0.000 0.266 193 P C -0.356 177.064 177.300 0.201 0.000 1.381 193 P CA -0.279 62.911 63.100 0.149 0.000 0.940 193 P CB 0.263 32.128 31.700 0.276 0.000 1.435 194 N N 0.453 119.218 118.700 0.110 0.000 2.679 194 N HA 0.144 4.884 4.740 -0.000 0.000 0.302 194 N C -0.534 175.016 175.510 0.067 0.000 1.941 194 N CA -0.144 52.975 53.050 0.115 0.000 0.875 194 N CB 1.653 40.191 38.487 0.085 0.000 1.278 194 N HN -0.086 nan 8.380 nan 0.000 0.490 195 V N 0.679 120.627 119.914 0.057 0.000 2.686 195 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 195 V C 1.218 177.336 176.094 0.040 0.000 1.055 195 V CA -0.555 61.768 62.300 0.038 0.000 1.050 195 V CB 1.433 33.273 31.823 0.027 0.000 0.984 195 V HN 0.214 nan 8.190 nan 0.000 0.482 196 R N 3.471 123.991 120.500 0.034 0.000 2.438 196 R HA 0.167 4.507 4.340 -0.000 0.000 0.287 196 R C 0.513 176.830 176.300 0.029 0.000 1.077 196 R CA -0.308 55.812 56.100 0.034 0.000 1.034 196 R CB 0.705 31.024 30.300 0.032 0.000 0.993 196 R HN 0.995 nan 8.270 nan 0.000 0.459 197 E N 2.627 122.844 120.200 0.028 0.000 2.408 197 E HA -0.013 4.337 4.350 -0.000 0.000 0.259 197 E C -0.563 176.051 176.600 0.024 0.000 1.110 197 E CA -0.445 55.969 56.400 0.023 0.000 0.929 197 E CB 0.711 30.424 29.700 0.020 0.000 0.971 197 E HN 0.503 nan 8.360 nan 0.000 0.438 198 E N 1.454 121.665 120.200 0.018 0.000 2.413 198 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 198 E C -0.417 176.198 176.600 0.025 0.000 1.015 198 E CA -0.058 56.353 56.400 0.019 0.000 0.916 198 E CB 0.679 30.384 29.700 0.008 0.000 0.947 198 E HN 0.296 nan 8.360 nan 0.000 0.440 199 K N 2.714 123.136 120.400 0.037 0.000 2.276 199 K HA -0.077 4.243 4.320 -0.000 0.000 0.259 199 K C 0.777 177.393 176.600 0.027 0.000 1.001 199 K CA -0.053 56.269 56.287 0.058 0.000 0.927 199 K CB 0.523 33.092 32.500 0.115 0.000 0.969 199 K HN 0.451 nan 8.250 nan 0.000 0.490 200 Q N 1.295 121.116 119.800 0.034 0.000 2.369 200 Q HA -0.036 4.304 4.340 -0.000 0.000 0.206 200 Q C -0.243 175.722 176.000 -0.058 0.000 0.963 200 Q CA 1.451 57.254 55.803 -0.001 0.000 0.894 200 Q CB 0.306 29.055 28.738 0.019 0.000 0.965 200 Q HN 0.373 nan 8.270 nan 0.000 0.475 201 K N -1.571 118.759 120.400 -0.117 0.000 2.533 201 K HA 0.437 4.757 4.320 -0.000 0.000 0.272 201 K C -1.585 174.752 176.600 -0.439 0.000 0.985 201 K CA -0.648 55.456 56.287 -0.303 0.000 0.876 201 K CB 1.893 34.135 32.500 -0.430 0.000 1.452 201 K HN -0.077 nan 8.250 nan 0.000 0.439 202 S N 1.048 116.465 115.700 -0.472 0.000 2.475 202 S HA 0.386 4.856 4.470 -0.000 0.000 0.298 202 S C -0.591 173.640 174.600 -0.615 0.000 1.119 202 S CA -0.452 57.521 58.200 -0.378 0.000 1.085 202 S CB 0.408 63.488 63.200 -0.200 0.000 1.028 202 S HN 0.554 nan 8.310 nan 0.000 0.489 203 Y N 2.438 122.638 120.300 -0.167 0.000 2.571 203 Y HA 0.361 4.911 4.550 -0.000 0.000 0.275 203 Y C 1.056 176.661 175.900 -0.491 0.000 1.179 203 Y CA -0.368 57.534 58.100 -0.330 0.000 1.242 203 Y CB 0.073 38.377 38.460 -0.260 0.000 1.126 203 Y HN 0.535 nan 8.280 nan 0.000 0.524 204 K N 1.126 121.408 120.400 -0.197 0.000 2.472 204 K HA 0.075 4.395 4.320 -0.000 0.000 0.280 204 K C -0.940 175.547 176.600 -0.189 0.000 1.028 204 K CA 0.098 56.327 56.287 -0.097 0.000 1.045 204 K CB 0.190 32.666 32.500 -0.040 0.000 0.902 204 K HN 0.019 nan 8.250 nan 0.000 0.478 205 F N 5.047 125.024 119.950 0.044 0.000 2.377 205 F HA 0.310 4.837 4.527 -0.000 0.000 0.328 205 F C -1.327 174.486 175.800 0.022 0.000 1.094 205 F CA -1.975 56.047 58.000 0.036 0.000 1.093 205 F CB 0.611 39.635 39.000 0.040 0.000 1.214 205 F HN 0.489 nan 8.300 nan 0.000 0.518 206 P HA 0.211 nan 4.420 nan 0.000 0.281 206 P C -0.869 176.502 177.300 0.117 0.000 1.252 206 P CA -0.492 62.678 63.100 0.117 0.000 0.778 206 P CB 0.668 32.418 31.700 0.084 0.000 0.895 207 R N 1.506 122.055 120.500 0.081 0.000 2.538 207 R HA 0.298 4.638 4.340 -0.000 0.000 0.282 207 R C 1.341 177.666 176.300 0.041 0.000 1.009 207 R CA 1.028 57.163 56.100 0.057 0.000 1.063 207 R CB -0.425 29.900 30.300 0.042 0.000 0.945 207 R HN 0.890 nan 8.270 nan 0.000 0.414 208 G N 1.536 110.352 108.800 0.026 0.000 2.218 208 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 208 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 208 G C 1.002 175.908 174.900 0.011 0.000 0.994 208 G CA 0.236 45.346 45.100 0.015 0.000 0.637 208 G HN 0.584 nan 8.290 nan 0.000 0.505 209 T N 1.480 116.045 114.554 0.019 0.000 2.720 209 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 209 T C 1.434 176.109 174.700 -0.041 0.000 1.037 209 T CA 1.899 64.005 62.100 0.010 0.000 1.144 209 T CB -0.232 68.657 68.868 0.036 0.000 0.864 209 T HN 0.526 nan 8.240 nan 0.000 0.444 210 T N 2.375 116.885 114.554 -0.074 0.000 2.832 210 T HA 0.563 4.913 4.350 -0.000 0.000 0.296 210 T C -0.033 174.639 174.700 -0.047 0.000 0.968 210 T CA -0.649 61.400 62.100 -0.085 0.000 1.107 210 T CB 1.165 69.966 68.868 -0.112 0.000 0.916 210 T HN 0.263 nan 8.240 nan 0.000 0.517 211 A N 3.717 126.513 122.820 -0.040 0.000 2.347 211 A HA 0.542 4.862 4.320 -0.000 0.000 0.287 211 A C 0.067 177.636 177.584 -0.025 0.000 1.199 211 A CA -0.530 51.492 52.037 -0.025 0.000 0.851 211 A CB -0.002 18.986 19.000 -0.020 0.000 1.118 211 A HN 0.697 nan 8.150 nan 0.000 0.525 212 V N 4.616 124.518 119.914 -0.019 0.000 2.472 212 V HA 0.241 4.361 4.120 -0.000 0.000 0.290 212 V C 1.029 177.116 176.094 -0.012 0.000 1.037 212 V CA -0.241 62.049 62.300 -0.017 0.000 0.908 212 V CB 1.436 33.251 31.823 -0.014 0.000 0.985 212 V HN 0.954 nan 8.190 nan 0.000 0.454 213 L N 2.536 123.752 121.223 -0.011 0.000 2.286 213 L HA 0.337 4.677 4.340 -0.000 0.000 0.203 213 L C 0.909 177.775 176.870 -0.006 0.000 1.068 213 L CA 0.735 55.571 54.840 -0.008 0.000 0.811 213 L CB 0.246 42.300 42.059 -0.008 0.000 0.989 213 L HN 0.596 nan 8.230 nan 0.000 0.467 214 K N 0.110 120.506 120.400 -0.007 0.000 2.527 214 K HA 0.355 4.675 4.320 -0.000 0.000 0.260 214 K C -1.391 175.206 176.600 -0.005 0.000 0.937 214 K CA -0.554 55.730 56.287 -0.005 0.000 0.826 214 K CB 2.495 34.993 32.500 -0.005 0.000 1.359 214 K HN -0.144 nan 8.250 nan 0.000 0.434 215 E N 1.817 122.014 120.200 -0.004 0.000 2.314 215 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 215 E C -1.832 174.767 176.600 -0.002 0.000 0.884 215 E CA -0.633 55.765 56.400 -0.003 0.000 0.753 215 E CB 1.785 31.483 29.700 -0.003 0.000 1.213 215 E HN 0.720 nan 8.360 nan 0.000 0.432 216 S N 3.054 118.753 115.700 -0.002 0.000 2.587 216 S HA 0.510 4.980 4.470 -0.000 0.000 0.269 216 S C -0.752 173.848 174.600 -0.000 0.000 1.154 216 S CA -0.919 57.280 58.200 -0.001 0.000 0.824 216 S CB 0.551 63.750 63.200 -0.001 0.000 1.118 216 S HN 0.475 nan 8.310 nan 0.000 0.462 217 I N 1.636 122.206 120.570 0.000 0.000 2.385 217 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 217 I C -0.598 175.519 176.117 0.001 0.000 0.988 217 I CA -1.079 60.222 61.300 0.001 0.000 1.265 217 I CB 1.664 39.664 38.000 0.001 0.000 1.388 217 I HN 0.446 nan 8.210 nan 0.000 0.480 218 V N 5.059 124.974 119.914 0.001 0.000 2.407 218 V HA 0.157 4.277 4.120 -0.000 0.000 0.278 218 V C 0.102 176.197 176.094 0.002 0.000 1.037 218 V CA -0.635 61.666 62.300 0.001 0.000 0.900 218 V CB 1.304 33.128 31.823 0.001 0.000 0.983 218 V HN 0.660 nan 8.190 nan 0.000 0.459 219 N N 3.607 122.308 118.700 0.001 0.000 2.420 219 N HA 0.325 5.065 4.740 -0.000 0.000 0.249 219 N C 0.395 175.906 175.510 0.002 0.000 1.033 219 N CA -0.274 52.777 53.050 0.002 0.000 0.944 219 N CB 1.001 39.488 38.487 0.001 0.000 1.113 219 N HN 0.525 nan 8.380 nan 0.000 0.502 220 I N 1.878 122.449 120.570 0.002 0.000 2.270 220 I HA 0.044 4.214 4.170 -0.000 0.000 0.239 220 I C 0.539 176.658 176.117 0.002 0.000 1.080 220 I CA 0.440 61.741 61.300 0.002 0.000 1.383 220 I CB -0.335 37.667 38.000 0.003 0.000 1.097 220 I HN 0.506 nan 8.210 nan 0.000 0.420 221 C N 2.735 122.037 119.300 0.002 0.000 2.689 221 C HA 0.176 4.636 4.460 -0.000 0.000 0.409 221 C C 0.618 175.609 174.990 0.002 0.000 1.293 221 C CA -1.178 57.841 59.018 0.002 0.000 2.136 221 C CB -0.696 27.046 27.740 0.002 0.000 2.719 221 C HN 0.513 nan 8.230 nan 0.000 0.644 222 D N 0.000 120.401 120.400 0.002 0.000 6.856 222 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 222 D CA 0.000 54.001 54.000 0.001 0.000 0.868 222 D CB 0.000 40.801 40.800 0.001 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683